(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid

C5H6F2INO2 — CID 146299858

IUPAC(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(F)(F)CN1I
InChIInChI=1S/C5H6F2INO2/c6-5(7)1-3(4(10)11)9(8)2-5/h3H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyHAVCZTVBSRCCEB-VKHMYHEASA-N
MW277.01 g/mol
LogP1.13
Rot. Bonds1

About (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid

(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid (PubChem CID 146299858) has the molecular formula C5H6F2INO2 and a molecular weight of 277.01 g/mol. Its IUPAC name is (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
PubChem CID146299858
Molecular FormulaC5H6F2INO2
Molecular Weight277.01 g/mol
Exact Mass276.94
IUPAC Name(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(F)(F)CN1I
InChIInChI=1S/C5H6F2INO2/c6-5(7)1-3(4(10)11)9(8)2-5/h3H,1-2H2,(H,10,11)/t3-/m0/s1
InChIKeyHAVCZTVBSRCCEB-VKHMYHEASA-N
XLogP1.13
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.01
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-4,4-difluoro-1-nitrosopyrrolidine-2-carboxylic acid
CID 131982571
4,4-difluoro-1-(oxetan-3-yl)pyrrolidine-2-carboxylic acid
CID 123425737
2-acetyl-4,4-difluoropyrrolidine-1-carboxylic acid
CID 174189890
1-[2-[4-[2-(2-carboxy-4,4-difluoropyrrolidin-1-yl)-2-oxoethyl]phenyl]acetyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 22717183
1-(1-acetyl-4,4-difluoropyrrolidin-2-yl)ethanone
CID 21015975
4,4-difluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 68760287
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid
CID 144633725
5-fluoro-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 167180309
4,4-difluoro-1-[1-methoxy-2-(methoxycarbonylamino)ethyl]pyrrolidine-2-carboxylic acid;propane
CID 144633724
(2R)-1-[(3-ethyl-1,2-oxazol-5-yl)methyl]-4,4-difluoropyrrolidine-2-carboxylic acid
CID 166288625
(2R,4S)-4-hydroxy-4-iodo-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 166799437
trans-(1S,2S)-2-amino-4,4-difluorocyclopentane-1-carboxylic acid
CID 126970437

Frequently Asked Questions

What is the IUPAC name of (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid (CID 146299858) is (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(F)(F)CN1I.
What is the InChIKey of (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid?
The InChIKey is HAVCZTVBSRCCEB-VKHMYHEASA-N. The full InChI is InChI=1S/C5H6F2INO2/c6-5(7)1-3(4(10)11)9(8)2-5/h3H,1-2H2,(H,10,11)/t3-/m0/s1.
What are the key properties of (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid?
(2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid has a molecular weight of 277.01 g/mol, XLogP of 1.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4,4-difluoro-1-iodopyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146299858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).